Furfuryl mercaptan

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  • Identifiers

    CAS number
    98-02-2

    Molecular formula
    C5H6OS

    SMILES
    C1=COC(=C1)CS

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Sulfurous 91.55%
    Roasted 77.41%
    Coffee 76.98%
    Meaty 76.05%
    Burnt 61.05%
    Alliaceous 59.01%
    Savory 58.31%
    Garlic 57.96%
    Onion 57.07%
    Beefy 51.22%

     

    Flavor
    Coffee 76.12%
    Sulfury 72.41%
    Roasted 67.35%
    Sulfurous 63.87%
    Meaty 58.87%
    Fatty 54.82%
    Roast 54.77%
    Fishy 53.84%
    Burnt 51.76%
    Onion 49.65%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    5.4 (weak acid)

    Molecular weight
    114.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Melting point expt.

    • 113.00 to 115.00 °C. @ 760.00 mm Hg

    Boiling point

    • 263.00 to 265.00 °C. @ 17.00 mm Hg

    Flash point

    • 38.29 ˚C est.

    Solubility expt.

    • 5000 mg/L @ 20 °C (exp)
    • Insoluble in water; soluble in oils
    • Miscible at room temperature (in ethanol)

  • Synonyms

    • Furfuryl mercaptan
    • 98-02-2
    • 2-FURANMETHANETHIOL
    • 2-Furylmethanethiol
    • furan-2-yl-methanethiol
    • Furfuryl thiol
    • furan-2-ylmethanethiol
    • 2-Furylmethyl mercaptan
    • 2-Furfurylthiol
    • 2-Furfurylmercaptan
    • 2-(Mercaptomethyl)furan
    • Furfurylmercaptan
    • (2-Furanyl)methylmercaptan
    • 175236-33-6
    • USAF B-58
    • FEMA No. 2493
    • Furfuryl mercaptan (natural)
    • alpha-Furfuryl mercaptan
    • 2-furanmethanthiol
    • EINECS 202-628-2
    • NSC 41142
    • 2-mercaptomethylfuran
    • BRN 0383594
    • 29W096TCPG
    • DTXSID7052654
    • AI3-36709
    • NSC-41142
    • DTXCID4031227
    • FURFURYL MERCAPTAN [FCC]
    • FURFURYL MERCAPTAN [FHFI]
    • NSC 41142-d2
    • 5-17-03-00351 (Beilstein Handbook Reference)
    • MFCD00003254
    • UNII-29W096TCPG
    • furylmethanethiol
    • fufuryl mercaptan
    • furfuryl-mercaptan
    • 2-furanylmethanethiol
    • 2-Furfuryl mercaptan
    • 2-furylmethylmercaptan
    • furanylmethyl mercaptan
    • uran-2-ylmethanethiol
    • starbld0016618
    • (furan-2-yl)methanethiol
    • .alpha.-Furfuryl mercaptan
    • WLN: T5OJ B1SH
    • 2-Furanmethanethiol, 98%
    • SCHEMBL125084
    • CHEMBL3560314
    • FEMA 2493
    • CHEBI:166536
    • Furfuryl mercaptan, >=97%, FG
    • NSC41142
    • Tox21_303886
    • STK802294
    • AKOS000119240
    • 2-Furanmethanethiol, analytical standard
    • CAS-98-02-2
    • Furfuryl mercaptan, natural, 98%, FG
    • NCGC00357144-01
    • LS-13041
    • DB-003671
    • F0077
    • NS00012489
    • EN300-19031
    • E78916
    • A845789
    • Q5509474
    • F0001-2311
    • 19980-20-2
    • 202-628-2

  • Applications

    Furfuryl mercaptan (2-furanmethanethiol, CAS 98-02-2) is a thiol with an unmistakable roasted-coffee odor; in food flavouring it is added at trace levels to recreate coffee, cocoa, peanut, popcorn, roasted-meat and caramel notes in instant coffee, beverages, confectionery, bakery fillings, sauces and convenience foods; in perfumery it provides warm smoky gourmand accords; in tobacco it deepens roasted and nutty nuances; chemically, the –SH and furan ring make it a versatile intermediate for pharmaceuticals, agrochemicals, furan resins and a copper or steel corrosion inhibitor in fuels and refinery streams; in research it serves as a GC-O/GC-MS reference for Maillard and roasting studies and as a sulfur-containing ligand for catalysis, polymer sensors and advanced material development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 521.81
    methanol 795.38
    isopropanol 309.48
    water 24.63
    ethyl acetate 245.42
    n-propanol 359.47
    acetone 536.23
    n-butanol 278.85
    acetonitrile 401.81
    DMF 719.55
    toluene 133.71
    isobutanol 240.91
    1,4-dioxane 746.69
    methyl acetate 338.28
    THF 680.97
    2-butanone 347.84
    n-pentanol 270.74
    sec-butanol 250.61
    n-hexane 40.83
    ethylene glycol 273.2
    NMP 568.88
    cyclohexane 57.21
    DMSO 920.11
    n-butyl acetate 143.11
    n-octanol 117.18
    chloroform 601.26
    n-propyl acetate 155.57
    acetic acid 537.17
    dichloromethane 633.67
    cyclohexanone 331.37
    propylene glycol 173.32
    isopropyl acetate 123.52
    DMAc 608.53
    2-ethoxyethanol 524.38
    isopentanol 221.22
    n-heptane 38.97
    ethyl formate 179.71
    1,2-dichloroethane 363.34
    n-hexanol 179.0
    2-methoxyethanol 712.38
    isobutyl acetate 108.2
    tetrachloromethane 119.87
    n-pentyl acetate 115.14
    transcutol 1379.17
    n-heptanol 96.6
    ethylbenzene 57.84
    MIBK 140.24
    2-propoxyethanol 369.27
    tert-butanol 326.38
    MTBE 255.56
    2-butoxyethanol 204.45
    propionic acid 274.5
    o-xylene 88.65
    formic acid 353.93
    diethyl ether 334.91
    m-xylene 86.06
    p-xylene 77.55
    chlorobenzene 166.11
    dimethyl carbonate 118.16
    n-octane 16.2
    formamide 439.25
    cyclopentanone 392.78
    2-pentanone 234.72
    anisole 192.0
    cyclopentyl methyl ether 274.64
    gamma-butyrolactone 403.63
    1-methoxy-2-propanol 392.79
    pyridine 373.33
    3-pentanone 206.29
    furfural 442.62
    n-dodecane 15.91
    diethylene glycol 444.53
    diisopropyl ether 89.1
    tert-amyl alcohol 246.32
    acetylacetone 280.83
    n-hexadecane 17.43
    acetophenone 158.28
    methyl propionate 220.31
    isopentyl acetate 118.69
    trichloroethylene 485.87
    n-nonanol 102.58
    cyclohexanol 221.76
    benzyl alcohol 172.13
    2-ethylhexanol 105.12
    isooctanol 79.81
    dipropyl ether 146.79
    1,2-dichlorobenzene 131.58
    ethyl lactate 92.8
    propylene carbonate 167.92
    n-methylformamide 398.39
    2-pentanol 179.06
    n-pentane 49.36
    1-propoxy-2-propanol 228.16
    1-methoxy-2-propyl acetate 166.59
    2-(2-methoxypropoxy) propanol 252.03
    mesitylene 56.28
    ε-caprolactone 251.0
    p-cymene 50.98
    epichlorohydrin 493.0
    1,1,1-trichloroethane 257.78
    2-aminoethanol 368.98
    morpholine-4-carbaldehyde 706.48
    sulfolane 447.09
    2,2,4-trimethylpentane 24.95
    2-methyltetrahydrofuran 436.91
    n-hexyl acetate 158.03
    isooctane 19.12
    2-(2-butoxyethoxy)ethanol 349.03
    sec-butyl acetate 99.61
    tert-butyl acetate 139.34
    decalin 26.82
    glycerin 282.07
    diglyme 586.44
    acrylic acid 273.06
    isopropyl myristate 75.96
    n-butyric acid 236.46
    acetyl acetate 156.19
    di(2-ethylhexyl) phthalate 82.95
    ethyl propionate 122.29
    nitromethane 685.1
    1,2-diethoxyethane 355.71
    benzonitrile 183.79
    trioctyl phosphate 57.38
    1-bromopropane 210.84
    gamma-valerolactone 534.24
    n-decanol 78.63
    triethyl phosphate 66.24
    4-methyl-2-pentanol 103.76
    propionitrile 256.86
    vinylene carbonate 174.27
    1,1,2-trichlorotrifluoroethane 341.79
    DMS 151.11
    cumene 50.24
    2-octanol 69.0
    2-hexanone 192.3
    octyl acetate 93.7
    limonene 78.48
    1,2-dimethoxyethane 596.1
    ethyl orthosilicate 70.1
    tributyl phosphate 74.16
    diacetone alcohol 188.31
    N,N-dimethylaniline 139.49
    acrylonitrile 279.49
    aniline 206.33
    1,3-propanediol 360.25
    bromobenzene 148.94
    dibromomethane 394.66
    1,1,2,2-tetrachloroethane 361.13
    2-methyl-cyclohexyl acetate 98.96
    tetrabutyl urea 104.89
    diisobutyl methanol 67.85
    2-phenylethanol 136.66
    styrene 83.83
    dioctyl adipate 114.0
    dimethyl sulfate 200.48
    ethyl butyrate 109.42
    methyl lactate 135.71
    butyl lactate 93.57
    diethyl carbonate 78.45
    propanediol butyl ether 201.5
    triethyl orthoformate 89.0
    p-tert-butyltoluene 50.27
    methyl 4-tert-butylbenzoate 140.82
    morpholine 705.67
    tert-butylamine 210.97
    n-dodecanol 64.46
    dimethoxymethane 471.74
    ethylene carbonate 143.02
    cyrene 211.34
    2-ethoxyethyl acetate 198.56
    2-ethylhexyl acetate 98.0
    1,2,4-trichlorobenzene 176.68
    4-methylpyridine 303.15
    dibutyl ether 136.3
    2,6-dimethyl-4-heptanol 67.85
    DEF 296.3
    dimethyl isosorbide 323.33
    tetrachloroethylene 278.27
    eugenol 167.14
    triacetin 188.75
    span 80 186.61
    1,4-butanediol 213.28
    1,1-dichloroethane 310.39
    2-methyl-1-pentanol 207.22
    methyl formate 278.66
    2-methyl-1-butanol 215.56
    n-decane 23.85
    butyronitrile 217.15
    3,7-dimethyl-1-octanol 114.27
    1-chlorooctane 68.01
    1-chlorotetradecane 36.43
    n-nonane 23.41
    undecane 18.75
    tert-butylcyclohexane 27.1
    cyclooctane 19.51
    cyclopentanol 253.98
    tetrahydropyran 450.85
    tert-amyl methyl ether 191.79
    2,5,8-trioxanonane 491.73
    1-hexene 103.43
    2-isopropoxyethanol 327.94
    2,2,2-trifluoroethanol 199.97
    methyl butyrate 152.42

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction